Information card for entry 2204301

Structure parameters

• Chemical name: Ethyl 5-(3,5-dimethyl-1H-pyrazol-1-ylsulfonyl)-1-methyl-1H-pyrazole- 4-carboxylate
• Formula: C12 H16 N4 O4 S
• Calculated formula: C12 H16 N4 O4 S
• SMILES: S(=O)(=O)(n1nc(cc1C)C)c1n(ncc1C(=O)OCC)C
• Title of publication: Ethyl 5-(3,5-dimethyl-1<i>H</i>-pyrazol-1-ylsulfonyl)-1-methyl-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Xiao-Mao Zou; Huan-Le Shi; Li-Min Yu; Hua-Zheng Yang; Jiang Pei; Pei Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1812 - o1813
• a: 7.604 ± 0.003 Å
• b: 12.868 ± 0.005 Å
• c: 15.732 ± 0.006 Å
• α: 90°
• β: 93.765 ± 0.007°
• γ: 90°
• Cell volume: 1536 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes